Citation:

Collette, T.W. INFRARED SPECTROSCOPY-BASED PROPERTY-REACTIVITY CORRELATIONS FOR PREDICTING ENVIRONMENTAL FATE OF ORGANIC CHEMICALS. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, Pensacola, FL, 11(7):981-991, (1992).

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A conventional structure-activity relationship (SAP) has been established between the alkaline hydrolysis rate constant (kOH) of 12 alkyl and aryl formates and acetates and the linear combination GE the frequencies of the and infrared (SR) absorbance peaks. he inability of this relationship to predict values for more structurally diverse carboxylic acid esters led to the' development DE a prototype of a prediction system that employs multiple linear regression analysis, using points from the Fourier transforms (FTs) of SR spectra. onventional SARs also have been observed between single SR peak parameters and the microbial degradation rate constants of amides eak frequencies), 2,4-dichlorophenoxyacetate esters (C-H peak intensities), phenols (O-H peak frequencies), and anilines (N-H stretching peak intensities). hese observations indicate the feasibility of extending the FT-based prediction system to microbial degradation when reliable rates are available for additional compounds.

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